N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide

C26H38N2O — CID 162525661

IUPACN-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
SMILESCCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(CN)CC1)C2
InChIInChI=1S/C26H38N2O/c1-2-25-12-19-14-26(17-25,21-6-4-3-5-7-21)15-20(13-25)23(19)24(29)28-22-10-8-18(16-27)9-11-22/h3-7,18-20,22-23H,2,8-17,27H2,1H3,(H,28,29)
InChIKeyUMVHUDGOSNWPPL-UHFFFAOYSA-N
MW394.60 g/mol
LogP4.79
Rot. Bonds5

About N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide

N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide (PubChem CID 162525661) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
PubChem CID162525661
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
SMILESCCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(CN)CC1)C2
InChIInChI=1S/C26H38N2O/c1-2-25-12-19-14-26(17-25,21-6-4-3-5-7-21)15-20(13-25)23(19)24(29)28-22-10-8-18(16-27)9-11-22/h3-7,18-20,22-23H,2,8-17,27H2,1H3,(H,28,29)
InChIKeyUMVHUDGOSNWPPL-UHFFFAOYSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide (CID 162525661) is N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide is CCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(CN)CC1)C2.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide?
The InChIKey is UMVHUDGOSNWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-2-25-12-19-14-26(17-25,21-6-4-3-5-7-21)15-20(13-25)23(19)24(29)28-22-10-8-18(16-27)9-11-22/h3-7,18-20,22-23H,2,8-17,27H2,1H3,(H,28,29).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide is sourced from PubChem (CID 162525661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).